[QE-users] local magnetic moment zero.

[Stephen Zhang]

Hi,

I had a similar problem too with lda calculations. You want to confirm that
your pseudopotential files have all the electrons necessary for non zero
magnetic moment. When I was getting zero magnetic moment, it was due to the
fact that a few of my pseudopotential files were missing electrons from
lower energy orbitals that were likely responsible for the magnetic order
in the material.

Good luck,
Stephen

On Fri, Sep 4, 2020, 10:27 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> Dear Experts,
> I have one general question. During spin polarised calculations I am
> getting zero local magnetic moments for all the atoms in LDA
> approximations, this is something that I am not expecting. I am defining
> some initial magnetizations also in the input file.
> Is this depends on the choice of pseudopotentials or something else.
>
> Thanks and regards,
> Poonam Sharma
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200904/29cd0d99/attachment.html>